5139
  -OEChem-10051719513D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.3342   -0.5584    0.6805 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -0.9566   -0.3873 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.2875    0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.2981   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -0.0930   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0225    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.3802   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    0.0402   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -1.1681   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    0.1765    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    0.4304   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.7357   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -1.9324   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    1.7974    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02234

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFIZBHJTOHUOEK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

> <INCHI_KEY>
VFIZBHJTOHUOEK-UHFFFAOYSA-N

> <FORMULA>
C3H8N2S

> <MOLECULAR_WEIGHT>
104.174

> <EXACT_MASS>
104.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997436320882503

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6664904853333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.591024980710396

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$